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DOI: 10.1039/A902945A (Paper) Reference Section for: Phys. Chem. Chem. Phys., 1999, 1, 3395-3402

Quantum mechanical study of the vibrational–rotational structure of [O2(1Δg)]2. Part II

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Vincent Veyret, Be′atrice Bussery-Honvault and Stanislas Ya. Umanskii

Abstract

The methodology used in the calculation of the rovibrational levels of the singlet ground state of [O2(3Σg-)]2 has been extended to the treatment of the rovibrational levels of the four singlet states of [O2(1Δg)]2. Two cases have been considered. The first one is when the two monomers are in their ground vibrational level (v=0) and the second case is when one monomer is in the first excited vibrational level (v=1) while the other remains in its ground vibrational level (v=0). Due to different symmetry relations in the permutation-inversion group, more levels are populated in the second case. The dissociation energy (D0′=23 cm-1) is lower than the predicted value of Long and Ewing (D0′=41 cm-1) while the difference between the dissociation energy of the ground and excited state, D0″-D0′, is in good agreement with the recent estimation of Campargue etal. Using semiempirical potential energy surfaces, we found 27 bound vibrational levels (J=0) for O2(1Δg)(v=0)+O2(1Δg)(v=0) and 37 bound levels for O2(1Δg)(v=0)+O2(1Δg)(v=1).

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